1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one

C14H20BrNO — CID 115800900

IUPAC1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C14H20BrNO/c1-3-5-6-11(4-2)14(17)9-13-8-7-12(15)10-16-13/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyMAFWYMOKZDCJAA-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.17
Rot. Bonds7

About 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one

1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one (PubChem CID 115800900) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one
PubChem CID115800900
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one
SMILESCCCCC(CC)C(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C14H20BrNO/c1-3-5-6-11(4-2)14(17)9-13-8-7-12(15)10-16-13/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeyMAFWYMOKZDCJAA-UHFFFAOYSA-N
XLogP4.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
CID 116556867
1-(5-bromo-2-pyridinyl)decan-2-one
CID 115800946
1-(5-bromo-2-pyridinyl)-4-methylhexan-2-one
CID 115801004
1-(5-bromo-2-pyridinyl)-3,3-dimethylpentan-2-one
CID 115801075
1-(5-bromothiophen-2-yl)-3-ethylheptan-2-one
CID 114967313
1-(5-bromo-2-pyridinyl)-3-methoxy-3-methylbutan-2-one
CID 104799191
1-(5-bromo-2-pyridinyl)-4-ethylhex-3-en-2-one
CID 103458923
2-(5-bromo-2-pyridinyl)-1-(5-bromo-3-pyridinyl)ethanone
CID 104799249
4-amino-1-(5-bromo-2-pyridinyl)-3-methyl-4-phenylbutan-2-one
CID 116599054
1-(5-bromo-2-pyridinyl)-N-propan-2-ylhexan-2-amine
CID 104803172
N-[(5-bromo-2-pyridinyl)methyl]-N-methylbutan-1-amine
CID 115622395
1-(5-bromo-2-pyridinyl)pent-4-en-2-one
CID 116659555

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one (CID 115800900) is 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one is CCCCC(CC)C(=O)Cc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one?
The InChIKey is MAFWYMOKZDCJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-3-5-6-11(4-2)14(17)9-13-8-7-12(15)10-16-13/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one?
1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one has a molecular weight of 298.22 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-ethylheptan-2-one is sourced from PubChem (CID 115800900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).